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Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal
Zhao, Bin1; Sun, Zhigang2,3; Guo, Hua1
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2015-06-28
DOI10.1063/1.4922650
Volume142Issue:24
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; BIMOLECULAR REACTIONS ; MODE SPECIFICITY ; CHLORINE ATOMS ; RATE CONSTANTS ; QUANTUM ; HCL ; OH ; DISTRIBUTIONS ; SELECTIVITY
AbstractQuantum state-to-state dynamics of a prototypical four-atom reaction, namely, Cl + H2O -> HCl + OH, is investigated for the first time in full dimensionality using a transition-state wave packet method. The state-to-state reactivity and its dependence on the reactant internal excitations are analyzed and found to share many similarities both energetically and dynamically with the H + H2O -> H-2 + OH reaction. The strong enhancement of reactivity by the H2O stretching vibrational excitations in both reactions is attributed to the favorable energy flow into the reaction coordinate near the transition state. On the other hand, the insensitivity of the product state distributions with regard to reactant internal excitation stems apparently from the transition-state control of product energy disposal. (C) 2015 AIP Publishing LLC.
Language英语
WOS IDWOS:000357615100002
Citation statistics
Cited Times:25[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146394
Collection中国科学院大连化学物理研究所
Affiliation1.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhao, Bin,Sun, Zhigang,Guo, Hua. Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(24).
APA Zhao, Bin,Sun, Zhigang,&Guo, Hua.(2015).Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal.JOURNAL OF CHEMICAL PHYSICS,142(24).
MLA Zhao, Bin,et al."Communication: State-to-state dynamics of the Cl + H2O -> HCl plus OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal".JOURNAL OF CHEMICAL PHYSICS 142.24(2015).
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